3,5-디메틸피롤-2-카르복실산

3,5-dimethyl-1H-pyrrole-2-carboxylic acid

HCID 2776468

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4513-93-3
표준 SMILES: Cc1cc(C)c(C(=O)O)[nH]1
InChIKey: XQGVQRPSTODODM-UHFFFAOYSA-N
분자식: C7H9NO2
평균 분자량: 139.15 g/mol
단동위원소 질량: 139.06332853

이름 및 식별자

우선 이름: 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
IUPAC: 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
현지명: 3,5-디메틸피롤-2-카르복실산
영어명: 3,5-Dimethylpyrrole-2-carboxylic acid
분자식: C7H9NO2
분자량: 139.15

이름 및 동의어

3,5-dimethyl-1H-pyrrole-2-carboxylic acid4513-93-3DTXSID30380105RefChem:271889DTXCID70331131672-978-23,5-Dimethylpyrrole-2-carboxylic acid1H-PYRROLE-2-CARBOXYLIC ACID, 3,5-DIMETHYL-MFCD02681967HMS1378C08AC-6177SY139192

이름 더 보기

3,5-디메틸피롤-2-카르복실산AT-51090BUTTPARK 36\18-24TIMTEC-BB SBB005435RARECHEM AL BE 10132-Carboxy-3,5-dimethyl-1H-pyrrole1H-Pyrrole-2-carboxylicacid, 3,5-diMethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate, sodium salt

CS-01536313,5 Dimethyl-1-H-pyrrole-2-carboxylic AcidEN300-108231F0918-79053,5-Dimethyl-1H-pyrrole-2- carboxylic acidChemDiv2_0032203,5-dimethyl-1H-pyrSCHEMBL1044787

데이터베이스 식별자

CAS: 4513-93-3
PubChem CID: 2776468
DTXSID: DTXSID30380105
EC Number: 672-978-2
Nikkaji: J2.249.328K

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 124 · 124-126°C
끓는 점: 318.4 · 318.4±37.0 °C(Predicted)
밀도: 1.233 · 1.233±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 5.37 · 5.37±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.